tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate

C16H21NO5 — CID 91015646

IUPACtert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
SMILESCC1=CC2c3c(c(O)n(OC(=O)OC(C)(C)C)c3O)C1C2C
InChIInChI=1S/C16H21NO5/c1-7-6-9-8(2)10(7)12-11(9)13(18)17(14(12)19)22-15(20)21-16(3,4)5/h6,8-10,18-19H,1-5H3
InChIKeyHEGNXVSFUXEZGG-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate

tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate (PubChem CID 91015646) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
PubChem CID91015646
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nametert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
SMILESCC1=CC2c3c(c(O)n(OC(=O)OC(C)(C)C)c3O)C1C2C
InChIInChI=1S/C16H21NO5/c1-7-6-9-8(2)10(7)12-11(9)13(18)17(14(12)19)22-15(20)21-16(3,4)5/h6,8-10,18-19H,1-5H3
InChIKeyHEGNXVSFUXEZGG-UHFFFAOYSA-N
XLogP3.04
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53681508
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate
CID 91544062
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
CID 91610113
4-(2,2,2-Trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123429150
4-Hydroxy-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90980669
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate
CID 54082644
4-Octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54135007
Benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
CID 54146579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
The IUPAC name of tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate (CID 91015646) is tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate.
What is the SMILES notation for tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
The canonical SMILES for tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate is CC1=CC2c3c(c(O)n(OC(=O)OC(C)(C)C)c3O)C1C2C.
What is the InChIKey of tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
The InChIKey is HEGNXVSFUXEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-7-6-9-8(2)10(7)12-11(9)13(18)17(14(12)19)22-15(20)21-16(3,4)5/h6,8-10,18-19H,1-5H3.
What are the key properties of tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate has a molecular weight of 307.35 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate is sourced from PubChem (CID 91015646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).